NP-MRD: Showing NP-Card for 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate (NP0336066)

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Record Information

Version

2.0

Created at

2024-09-11 04:34:52 UTC

Updated at

2024-09-11 04:34:53 UTC

NP-MRD ID

NP0336066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307072D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END


  Mrv2104 05262307072D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

> <INCHI_KEY>
UQUJYJFBLXCVJV-UHFFFAOYNA-N

> <FORMULA>
C19H25NO12

> <MOLECULAR_WEIGHT>
459.404

> <EXACT_MASS>
459.137675249

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63596766221522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_LOGP>
-2.27547266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09379010303456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406576987013537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223223797

> <JCHEM_POLAR_SURFACE_AREA>
198.83999999999997

> <JCHEM_REFRACTIVITY>
99.45549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259  -4.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259  -3.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.592  -2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      11.592  -5.627   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.926  -3.317   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.926  -0.237   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.259   1.303   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.591  -0.237   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.924   1.303   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.925  -2.547   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9   21                                                       
CONECT    6   10   29                                                       
CONECT    7    3    8   20                                                  
CONECT    8    4    7   22                                                  
CONECT    9    5   11   31                                                  
CONECT   10    6   12   30                                                  
CONECT   11    9   13   23                                                  
CONECT   12   10   14   24                                                  
CONECT   13   11   15   25                                                  
CONECT   14   12   16   26                                                  
CONECT   15   13   18   27                                                  
CONECT   16   14   17   32                                                  
CONECT   17   16   20   30                                                  
CONECT   18   15   29   31                                                  
CONECT   19   20   28   32                                                  
CONECT   20    7   17   19                                                  
CONECT   21    5                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29    6   18                                                       
CONECT   30   10   17                                                       
CONECT   31    9   18                                                       
CONECT   32   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₁₂

Average Mass

459.4040 Da

Monoisotopic Mass

459.13768 Da

IUPAC Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

Traditional Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

InChI Key

UQUJYJFBLXCVJV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.3	ChemAxon
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.46 m³·mol⁻¹	ChemAxon
Polarizability	42.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate (NP0336066)

MOL for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D MOL for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D SDF for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D-SDF for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

PDB for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D PDB for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

SMILES for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

INCHI for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

Structure for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D Structure for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)